methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C12H24N2O3 — CID 58185367

IUPACmethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(5)13-11(15)10(8(3)4)14-12(16)17-6/h7-10H,1-6H3,(H,13,15)(H,14,16)/t9-,10-/m0/s1
InChIKeyAZXCSAHWIBCRQE-UWVGGRQHSA-N
MW244.33 g/mol
LogP1.53
Rot. Bonds5

About methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 58185367) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID58185367
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(5)13-11(15)10(8(3)4)14-12(16)17-6/h7-10H,1-6H3,(H,13,15)(H,14,16)/t9-,10-/m0/s1
InChIKeyAZXCSAHWIBCRQE-UWVGGRQHSA-N
XLogP1.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

AV zwitterion
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tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-methylpropyl]carbamate
CID 14774521
(3S,6S)-3,6-Diisopropylpiperazine-2,5-dione
CID 7075896
{[(2S)-2-azaniumyl-3-methylbutanoyl]amino}acetate
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CID 6997289
CID 6997289
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CID 10083961
N-(Carbamoylmethyl)-2-acetamido-3-methylbutanamide
CID 644829
N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid tert-butyl ester
CID 6610324
Cyclo-L-Val-L-Val
CID 637596
US8722896, N-[(2S)-2-Aminopropanoyl]-(2S)-valylamide
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CID 6992637

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 58185367) is methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is AZXCSAHWIBCRQE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(2)9(5)13-11(15)10(8(3)4)14-12(16)17-6/h7-10H,1-6H3,(H,13,15)(H,14,16)/t9-,10-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 244.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).